According to the Zeeman effect theories and the principle of the technique of laser magnetic resonance spectroscopy, the characteristics of Zeeman transitions for ²∏ electronic stateof diatomic molecules were discussed and brief algebraic fitting equation for Zeeman transitions was developed. Fitting the observed LMR spectra of NO(X²∏)v=1←0 to theses equation, g factors and the second order Zeeman factor k₂ were determined. A comparison of theresults calculated by Hund's case (a) and the Hund's intermediate case(ab) with the obserying spectra suggests the superiority of the intermediate case(ab) to case(a) and the necessityto consider the second order Zeeman effect in strong field even for NO with A_v/B_v≈80. Itprovides a systematic technique for diatomic and linear Polyatomic molecules with non-zeroorbital angular momentum, and confirms the reliability of the quadratic Zeeman effect theoryfor this kind of molecules.

An exact solution of a magic-angle-spinning free-induction-decay under two-siteexchange has been derived. The expression has been confirmed by comparing the calculated spinningsideband patterns for powdered crystalline dimethyl sulfone at different exchange rates with experimentally measured CP/MAS ¹³C NMR spectra at various temperatures. The information of themode and the site exchange rate constants of molecular motion can be provided by spectral line fittingbetween calculated and experimental spectra. The numerical calculations with this algorithm showthat the exchange effect results in a slight narrowing of the centerband and a slight broadening ofsidebands compared to the equal, linewidtbs without exchange.

The photoinduced electron transfer and photoc.atalysis reaction processes of methyl viologen(MV⁺⁺) with methyl alcohol, ethyl alcohol, propyl alcohol, iso-propyl alcohol, glycoland benzyl alcohol were studied by means of ESR method. Results indicated that some alcohols, which usually are very stable to UV rad.radiation, may be initiated to leading to photocatalytic decomposition and photo-oxidation in the presence of methyl viologen, and methylviologen played a key role of catalyst in photoreaction processes. As in the absence of oxygen, a very strong ESR signal of MV⁺ ion radical was observed in MV⁺⁺/C₂H₅OH systemirradiated for 10min, obviously, it implies that the photoinduced electron transfer processestook place between methyl viologen and ethyl alcohol; if radiation time was more long, the Hatoms and carbon-centered radicals might be detected, and MV⁺ radical would graduallydisappears. When the system was irradiated under the condition of bubbling O₂, the·OOH and carbon-centered radicals were observed and no signal of MV⁺ radical was given; the signal of·OOH radical weakened and·OH radical was formed in the presence of a fair amount ofwater, go a step further, with the increase of water amount, the signal intensity of·OOH radical was further weakened and vanished, at the same time, the signal intensity of·OH radical increased greatly. It is a very interesting fact that, as bubbing O₂, MV⁺⁺/C₆H₅CH₂OH system.could give a quite strong signal of superoxide anion radicals O₂^-, and MV⁺⁺/CH₃OH system might give a rather weak signal of O₂^-. Furthermore, if no O₂ existed, there would not be any observed reaction in MV-/CH₃OH system irradiated by UV,however, benzyl alcohol could be photocatalytically decomposed, thus leading to the production of large amount of benzyl-oxyl radical C₆H₅CH₂O and hydro-methyl radical CH₂OH.The process and mechanism of photoinduced electron transfer and related photocatalytic reactions for methyl viologen with some alcohols were investigated and discussed in detail.

Raman Magnetic Resonance (RMR) spectroscopy for a heteronuclear AX₃ spin system isrecorded by perturbing the highest-order quantum coherence state. The RMR experimentshows that an effective way for detecting higher-order quantum transitions is to prepare thehigher-order multiple quantum (MQ) coherence in the initial state. The product operatorformalism provides an exact method to predict arbitrary order MQ frequencies and intensitiesof RMR spectroscopy. By means of accumulation of Positive-negative alternate offset, thestrong single quantum signals are suppressed and hence the MQ transition signals can be detected with a higher efficiency.

A series of imidazole NO spin probes and their reaction intermediates were studied with AM1 quantum chemistry calculations. The geometrical structure, the electronic structureand the spin distribution were calculated in details. We discussed the effect of the substituenton the characters of the spin probes and the Possible reaction course of spin probes with NO theoretically.

The components of coke, which were deposited on the MgO modified H-Mordenite zeolite, were studied by the ¹³C CP/MAS NMR spectral editing method in the present paper.The result shows that the major coke components were alkyl carbon and aromatic carbon,and the amount of deposited coke was dramatically reduced by the modified H-Mordenite zeolite.

Diethylene-triaminopentaacetate his(isoniazid) (Gd(DTPA-BIN)) was synthesised as acontrast agent for magnetic resonance imaging (MRI). The protonation process of DTPABIN was proposed in the order of the central amine, the terminal ammes, the central carboxyl, the terminal carboxyl, the other terminal carboxyl and central amine. Based on ¹HNMR titration analysis, the sum of the protonation constants for DTPA-BIN is obviouslyhigher than that of DTPA-BMA, which might reflect that the stability of Gd(DTPA-BIN)would be higher than Gd(DTPA-BMA). The water relaxation enhancement behavior of Gd(DTPA-BIN) in aqueous and in BSA solution has been studied. The results indicate that Gd(DTPA-BIN) can integrate non-covalently with BSA mainly in forms of (Gd(DTPA-BIN))·BSA and (Gd (DTPA-BIN))₂ BSA for which the apparent equilibrium constants are 0. 0149mmol^-1·L and 0. 00326mmol^-2·L² respectively. This method would be used tostudy the interactivities between protein and contrast agent.

The complete assignments of ¹H and ¹³C NMR reSOnances for synthesized diosgenylsaponin analogs are presented. They are diosgenyl β-D-glucopyranooide (1), diosgenyl β-Dglucopyranosyl-(1→2) -β-D-glucopyranoside (2), diosgenyl β-D-glucopyrancoyl-(1→3) -β-D-glucopyranoci de(3), diosgenyl β-D-glucopyranosyl-(1→2) -β-D-glucopyranosyl-(1→3) -β-D-gluPOpyranoside (4),and α-L-rhamnopyranosyl-(1→2) -β-D-glucopyranosyl-(1→3)-β-D-glucoprianoside (5) The assignments were accomplished by using homo-and hetero-nuclear two dimenSional NMR spectroscopy.

The complete assignments of ¹H and ¹³C NMR spectral lines for synthesized diosgenylsopinin analogs have been achieved by homo-and hetero-nuclear two dimensional NMR spectroscopy. These soponins are diosgenyl β-D-glucopyranoside (1), diosgenyl α-L-rhamnopyranosyl-(1→2) -β-D-glucopyranOSide (2), diosgenyl α-L-rhamnopyranosyl-(1→4) -β-D-glucopyranoside (3),diosgenyl, α-L-rhamnop yranosyl-(1→ 2)-α-L-rhamnopyranosyl-(1→4) -β-D-Gly-copyranosilde (4)and diosgenyl α-L-rhamnopyranosyl-(1 → 2)-β-L-arabinofuranosyl-(1→4) -β-D-glucopyranoside (5).

A new C₂₀ diterpenoid alkaloid has been isolated from Aconitum barbatum var.hispidum Ledeb. Its structure has been elucidated as (1) using a combination of the selectivelong-range DEPT, homo-and heteronuclear 2D NMR techniques. The results showed thaiselective long-range DEPT NMR technique is very effective and convenient for the connection of ¹H NMR spin systems separated by quaternary carbons and heteroatoms and assignment of NMR spectra of this class of compounds. Compoud (1) is a epimer of the knowncompound lepenine (2) at C-11 and named as 11a-hydroxy lepenine.

In bioorganic analysis, abundant structural information can be provided by ¹³C NMR,and more and more attentions have recently been paid on its molecular modelling and quantitative prediction on the basis of the relationship of chemical shift of carbon nuclear magneticresonance with descriptor variables of chemical structure. By using multiple linear regression(MLR) and factor analysis (FA) techniques, quantitative ¹³C NMR models are achieved toaccurately express correlation of ¹³C NMR chemical shifts with structural parameters and tosucessfully predict the chemical shift (CS) of any other compounds optimally. First, the history and progress in quantitative-strycture-spectra relationship (QSSR) were critically reviewed. MLR and FA were simply introduced. Next, Matlab and True Basic programs forquantitative molecular modelling (QMM) were designed by ourselves. Then, investigation ofNMR CS for all 20 natural amino acids was estimated and predicted with the atom distanceedge vector (ADEV) and γ calibration, the result indicated that there exists a simply multiple linear relationship between CS and ADEV.

In this paper we report on the result of study on aqueous solution of inclusion-complexesof host 2, 3, 6-tri-O-methylated β-Cyclodextrin with guest hydroquinone and cresols by ¹HNMR spectroscopy. The study shows that every four different substituted phenol can bebond by the host through inserting into the host hydrophobic cavity, and the correspondingbinding constant in aqueous solution can be calculated according to the relation betweenchemical shift changes of the host methoxyl protons and the concentration changing of thehost and different guests.

Three alkaloids, Evodiamine, Rutaecarpine and Dehydroevodiamine, were isolated from the fruits of Evndia rutaecarpa (Juss) var. bodinaieri (Dode) Huang. In this paper, all of the ¹H and ¹³C NMR chemical shifts of these compounds were assigned through iD NMRand 2D NMR with Pulse Field Gradient (PFG) techniques (gCOSY, gNOESY, gHMQC and gHMBC).